============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 2 0.900 12.228 -0.108 3.966 -99.200 -91.000 TYR 8 0.840 8.557 -0.249 3.968 -99.200 -91.000 HIS 18 0.900 -0.764 -4.977 14.780 -99.200 -91.000 PHE 22 1.000 -3.976 1.704 20.464 -99.200 -91.000 HIS 24 0.900 -12.074 9.118 15.187 -99.200 -91.000 PHE 26 1.000 -1.627 6.624 18.481 -99.200 -91.000 PHE 45 1.000 1.038 -0.246 -12.265 -99.200 -91.000 PHE 49 1.000 2.403 -3.817 -15.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6tA1 SER -1 HA 0.04 -0.09 0.16 -0.75 4.49 3.84 3k6tA1 SER -1 HB2 0.08 -0.03 0.01 -0.04 3.95 3.97 3k6tA1 SER -1 HB3 0.05 -0.02 0.03 -0.04 3.93 3.94 3k6tA1 HIS 0 H 0.10 0.03 0.05 -0.55 8.41 8.05 3k6tA1 HIS 0 HA -0.14 0.01 0.42 -0.75 4.63 4.17 3k6tA1 HIS 0 HB2 -0.17 -0.01 0.10 -0.04 3.26 3.14 3k6tA1 HIS 0 HB3 -0.32 -0.02 0.03 -0.04 3.20 2.85 3k6tA1 HIS 0 HD2 -0.23 -0.00 0.01 -0.04 6.97 6.71 3k6tA1 HIS 0 HE1 -0.31 -0.06 0.03 -0.04 7.75 7.36 3k6tA1 GLU 144 H -0.31 0.05 0.16 -0.55 8.60 7.95 3k6tA1 GLU 144 HA 0.02 0.10 0.39 -0.75 4.29 4.05 3k6tA1 GLU 144 HB2 -0.09 0.05 0.12 -0.04 2.09 2.13 3k6tA1 GLU 144 HB3 -0.07 -0.08 0.09 -0.04 1.99 1.88 3k6tA1 GLU 144 HG2 0.03 0.02 -0.40 -0.04 2.34 1.96 3k6tA1 GLU 144 HG3 0.00 0.04 0.00 -0.04 2.34 2.35 3k6tA1 ALA 145 H 0.07 0.17 0.15 -0.55 8.40 8.24 3k6tA1 ALA 145 HA 0.22 0.04 0.58 -0.75 4.34 4.42 3k6tA1 ALA 145 HB3 0.10 0.04 0.12 -0.04 1.41 1.62 3k6tA1 THR 146 H 0.20 0.21 0.28 -0.55 8.28 8.42 3k6tA1 THR 146 HA 0.07 0.29 0.85 -0.75 4.39 4.85 3k6tA1 THR 146 HB 0.06 -0.02 0.15 -0.04 4.32 4.47 3k6tA1 THR 146 HG23 0.07 0.09 -0.24 -0.04 1.22 1.11 3k6tA1 VAL 147 H 0.04 0.25 0.16 -0.55 8.24 8.14 3k6tA1 VAL 147 HA 0.03 0.13 0.46 -0.75 4.13 4.00 3k6tA1 VAL 147 HB 0.02 -0.01 0.13 -0.04 2.12 2.23 3k6tA1 VAL 147 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 3k6tA1 VAL 147 HG23 0.02 0.03 0.05 -0.04 0.95 1.02 3k6tA1 GLU 148 H 0.05 0.10 -0.10 -0.55 8.60 8.10 3k6tA1 GLU 148 HA 0.03 0.12 0.47 -0.75 4.29 4.15 3k6tA1 GLU 148 HB2 0.04 0.04 0.09 -0.04 2.09 2.21 3k6tA1 GLU 148 HB3 0.07 -0.02 0.05 -0.04 1.99 2.05 3k6tA1 GLU 148 HG2 0.05 0.05 -0.03 -0.04 2.34 2.36 3k6tA1 GLU 148 HG3 0.06 -0.00 -0.18 -0.04 2.34 2.17 3k6tA1 TYR 149 H 0.16 0.06 -0.22 -0.55 8.29 7.74 3k6tA1 TYR 149 HA -0.08 0.07 0.48 -0.75 4.56 4.27 3k6tA1 TYR 149 HB2 -0.08 0.02 0.14 -0.04 3.06 3.10 3k6tA1 TYR 149 HB3 -0.07 0.02 0.21 -0.04 2.98 3.09 3k6tA1 TYR 149 HD2 -0.21 -0.03 0.01 -0.04 7.15 6.87 3k6tA1 TYR 149 HE2 -0.19 0.03 -0.06 -0.04 6.85 6.59 3k6tA1 LEU 150 H 0.02 0.47 -0.15 -0.55 8.37 8.16 3k6tA1 LEU 150 HA -0.24 0.03 0.42 -0.75 4.35 3.80 3k6tA1 LEU 150 HB2 -0.02 0.04 0.08 -0.04 1.64 1.70 3k6tA1 LEU 150 HB3 -0.02 0.15 0.15 -0.04 1.64 1.87 3k6tA1 LEU 150 HG -0.05 -0.01 -0.18 -0.04 1.64 1.36 3k6tA1 LEU 150 HD13 -0.08 -0.01 0.05 -0.04 0.93 0.85 3k6tA1 LEU 150 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 3k6tA1 ALA 151 H -0.03 0.49 -0.16 -0.55 8.40 8.15 3k6tA1 ALA 151 HA -0.05 0.01 0.47 -0.75 4.34 4.02 3k6tA1 ALA 151 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 3k6tA1 ASP 152 H -0.06 0.52 -0.16 -0.55 8.40 8.16 3k6tA1 ASP 152 HA -0.04 0.01 0.44 -0.75 4.63 4.29 3k6tA1 ASP 152 HB2 -0.04 0.14 0.21 -0.04 2.71 2.98 3k6tA1 ASP 152 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 3k6tA1 LEU 153 H -0.25 0.55 -0.10 -0.55 8.37 8.02 3k6tA1 LEU 153 HA -0.15 0.00 0.41 -0.75 4.35 3.86 3k6tA1 LEU 153 HB2 -0.25 0.11 0.16 -0.04 1.64 1.62 3k6tA1 LEU 153 HB3 -0.20 -0.04 0.03 -0.04 1.64 1.39 3k6tA1 LEU 153 HG -0.84 0.24 0.05 -0.04 1.64 1.05 3k6tA1 LEU 153 HD13 -0.56 -0.02 -0.13 -0.04 0.93 0.17 3k6tA1 LEU 153 HD23 -0.31 -0.02 -0.02 -0.04 0.89 0.51 3k6tA1 VAL 154 H -0.13 0.64 -0.08 -0.55 8.24 8.12 3k6tA1 VAL 154 HA -0.09 -0.00 0.43 -0.75 4.13 3.71 3k6tA1 VAL 154 HB -0.08 0.10 0.17 -0.04 2.12 2.26 3k6tA1 VAL 154 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.76 3k6tA1 VAL 154 HG23 -0.07 0.04 0.04 -0.04 0.95 0.92 3k6tA1 LYS 155 H -0.11 0.64 -0.11 -0.55 8.42 8.29 3k6tA1 LYS 155 HA -0.22 0.01 0.53 -0.75 4.32 3.88 3k6tA1 LYS 155 HB2 -0.10 0.09 0.15 -0.04 1.87 1.97 3k6tA1 LYS 155 HB3 -0.10 0.09 0.11 -0.04 1.79 1.84 3k6tA1 LYS 155 HG2 -0.49 -0.05 0.02 -0.04 1.46 0.90 3k6tA1 LYS 155 HG3 -0.13 -0.02 0.05 -0.04 1.46 1.32 3k6tA1 LYS 155 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 3k6tA1 LYS 155 HD3 0.06 0.01 -0.03 -0.04 1.68 1.67 3k6tA1 LYS 155 HE2 0.34 -0.01 -0.02 -0.04 2.99 3.26 3k6tA1 LYS 155 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.01 3k6tA1 GLU 156 H -0.11 0.54 -0.18 -0.55 8.60 8.30 3k6tA1 GLU 156 HA 0.00 0.00 0.47 -0.75 4.29 4.01 3k6tA1 GLU 156 HB2 -0.06 0.12 0.19 -0.04 2.09 2.30 3k6tA1 GLU 156 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.90 3k6tA1 GLU 156 HG2 0.07 -0.05 0.03 -0.04 2.34 2.34 3k6tA1 GLU 156 HG3 -0.01 0.23 0.08 -0.04 2.34 2.60 3k6tA1 LYS 157 H -0.10 0.58 -0.12 -0.55 8.42 8.24 3k6tA1 LYS 157 HA -0.04 -0.02 0.42 -0.75 4.32 3.93 3k6tA1 LYS 157 HB2 -0.06 0.00 0.08 -0.04 1.87 1.85 3k6tA1 LYS 157 HB3 -0.08 0.15 0.19 -0.04 1.79 2.01 3k6tA1 LYS 157 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.18 3k6tA1 LYS 157 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.35 3k6tA1 LYS 157 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 3k6tA1 LYS 157 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 3k6tA1 LYS 157 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3k6tA1 LYS 157 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 3k6tA1 LYS 158 H -0.14 0.52 -0.17 -0.55 8.42 8.08 3k6tA1 LYS 158 HA -0.06 0.02 0.55 -0.75 4.32 4.07 3k6tA1 LYS 158 HB2 -0.13 0.08 0.16 -0.04 1.87 1.94 3k6tA1 LYS 158 HB3 -0.24 0.09 0.11 -0.04 1.79 1.71 3k6tA1 LYS 158 HG2 -0.06 -0.01 -0.04 -0.04 1.46 1.31 3k6tA1 LYS 158 HG3 -0.06 -0.03 0.06 -0.04 1.46 1.39 3k6tA1 LYS 158 HD2 -0.08 0.00 0.00 -0.04 1.69 1.58 3k6tA1 LYS 158 HD3 -0.08 -0.00 -0.00 -0.04 1.68 1.55 3k6tA1 LYS 158 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3k6tA1 LYS 158 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 3k6tA1 HIS 159 H -0.25 0.52 -0.10 -0.55 8.41 8.04 3k6tA1 HIS 159 HA -0.05 0.02 0.48 -0.75 4.63 4.32 3k6tA1 HIS 159 HB2 -0.02 0.13 0.17 -0.04 3.26 3.51 3k6tA1 HIS 159 HB3 0.01 -0.06 0.04 -0.04 3.20 3.14 3k6tA1 HIS 159 HD2 -0.01 -0.05 -0.05 -0.04 6.97 6.81 3k6tA1 HIS 159 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 3k6tA1 LEU 160 H 0.04 0.45 -0.31 -0.55 8.37 8.01 3k6tA1 LEU 160 HA 0.16 0.01 0.39 -0.75 4.35 4.17 3k6tA1 LEU 160 HB2 0.01 0.19 0.15 -0.04 1.64 1.95 3k6tA1 LEU 160 HB3 0.06 -0.09 -0.01 -0.04 1.64 1.56 3k6tA1 LEU 160 HG -0.03 0.11 -0.00 -0.04 1.64 1.68 3k6tA1 LEU 160 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.76 3k6tA1 LEU 160 HD23 -0.17 -0.02 0.01 -0.04 0.89 0.67 3k6tA1 THR 161 H -0.01 0.41 -0.44 -0.55 8.28 7.70 3k6tA1 THR 161 HA -0.01 -0.02 0.35 -0.75 4.39 3.96 3k6tA1 THR 161 HB -0.04 -0.07 0.09 -0.04 4.32 4.26 3k6tA1 THR 161 HG23 -0.03 0.03 0.09 -0.04 1.22 1.27 3k6tA1 LEU 162 H -0.14 0.40 -0.40 -0.55 8.37 7.68 3k6tA1 LEU 162 HA -0.22 0.02 0.51 -0.75 4.35 3.90 3k6tA1 LEU 162 HB2 -0.60 0.34 0.14 -0.04 1.64 1.48 3k6tA1 LEU 162 HB3 -1.08 -0.07 -0.02 -0.04 1.64 0.44 3k6tA1 LEU 162 HG -0.27 -0.06 0.06 -0.04 1.64 1.32 3k6tA1 LEU 162 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.78 3k6tA1 LEU 162 HD23 -0.13 0.01 0.09 -0.04 0.89 0.82 3k6tA1 PHE 163 H 0.01 0.49 -0.53 -0.55 8.34 7.76 3k6tA1 PHE 163 HA 0.08 0.21 0.85 -0.75 4.62 5.01 3k6tA1 PHE 163 HB2 0.34 0.01 0.16 -0.04 3.15 3.62 3k6tA1 PHE 163 HB3 0.31 -0.07 0.05 -0.04 3.06 3.31 3k6tA1 PHE 163 HD2 0.06 0.02 -0.04 -0.04 7.28 7.29 3k6tA1 PHE 163 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.29 3k6tA1 PHE 163 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.24 3k6tA1 PRO 164 HA -0.11 -0.03 0.35 -0.51 4.44 4.14 3k6tA1 PRO 164 HB2 0.07 -0.00 0.06 -0.04 2.28 2.37 3k6tA1 PRO 164 HB3 -0.12 -0.00 0.07 -0.04 2.02 1.93 3k6tA1 PRO 164 HG2 0.02 0.00 0.05 -0.04 2.03 2.06 3k6tA1 PRO 164 HG3 -0.02 0.18 0.04 -0.04 2.03 2.18 3k6tA1 PRO 164 HD2 0.09 0.06 0.10 -0.04 3.68 3.89 3k6tA1 PRO 164 HD3 0.00 0.36 -0.64 -0.04 3.65 3.34 3k6tA1 HIS 165 H -0.20 0.12 0.21 -0.55 8.41 7.98 3k6tA1 HIS 165 HA 0.03 -0.06 0.34 -0.75 4.63 4.19 3k6tA1 HIS 165 HB2 0.01 0.25 -0.01 -0.04 3.26 3.47 3k6tA1 HIS 165 HB3 0.00 -0.03 0.19 -0.04 3.20 3.31 3k6tA1 HIS 165 HD2 0.02 0.09 -0.18 -0.04 6.97 6.85 3k6tA1 HIS 165 HE1 0.01 0.01 0.00 -0.04 7.75 7.72 3k6tA1 MET 166 H 0.09 0.33 -0.20 -0.55 8.47 8.14 3k6tA1 MET 166 HA -0.16 0.21 0.90 -0.75 4.52 4.71 3k6tA1 MET 166 HB2 0.04 0.15 -0.06 -0.04 2.15 2.24 3k6tA1 MET 166 HB3 -0.55 -0.06 0.05 -0.04 2.03 1.43 3k6tA1 MET 166 HG2 -0.06 -0.04 -0.07 -0.04 2.63 2.42 3k6tA1 MET 166 HG3 0.05 0.24 -0.41 -0.04 2.56 2.40 3k6tA1 MET 166 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.02 3k6tA1 PHE 167 H 0.12 0.07 -0.04 -0.55 8.34 7.93 3k6tA1 PHE 167 HA 0.01 0.19 0.86 -0.75 4.62 4.93 3k6tA1 PHE 167 HB2 0.04 0.08 0.14 -0.04 3.15 3.38 3k6tA1 PHE 167 HB3 0.01 -0.13 0.17 -0.04 3.06 3.07 3k6tA1 PHE 167 HD2 0.03 0.01 0.00 -0.04 7.28 7.29 3k6tA1 PHE 167 HE2 -0.32 0.01 -0.02 -0.04 7.38 7.01 3k6tA1 PHE 167 HZ -0.33 0.01 -0.02 -0.04 7.32 6.93 3k6tA1 SER 168 H 0.04 0.29 -0.08 -0.55 8.46 8.17 3k6tA1 SER 168 HA 0.08 0.09 0.29 -0.75 4.49 4.19 3k6tA1 SER 168 HB2 0.04 0.03 0.09 -0.04 3.95 4.06 3k6tA1 SER 168 HB3 0.05 0.05 0.01 -0.04 3.93 3.99 3k6tA1 ASN 169 H 0.06 0.13 -0.04 -0.55 8.53 8.13 3k6tA1 ASN 169 HA 0.04 0.13 0.59 -0.75 4.76 4.77 3k6tA1 ASN 169 HB2 0.05 -0.00 0.09 -0.04 2.88 2.97 3k6tA1 ASN 169 HB3 0.04 0.05 0.00 -0.04 2.79 2.84 3k6tA1 ASN 169 HD21 0.02 0.06 0.00 -0.04 7.03 7.07 3k6tA1 ASN 169 HD22 0.03 0.00 0.03 -0.04 7.74 7.76 3k6tA1 VAL 170 H 0.11 0.08 -0.19 -0.55 8.24 7.69 3k6tA1 VAL 170 HA 0.04 0.07 0.48 -0.75 4.13 3.96 3k6tA1 VAL 170 HB 0.16 0.05 0.10 -0.04 2.12 2.39 3k6tA1 VAL 170 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 3k6tA1 VAL 170 HG23 0.08 0.01 0.03 -0.04 0.95 1.03 3k6tA1 GLU 171 H 0.09 0.52 -0.18 -0.55 8.60 8.48 3k6tA1 GLU 171 HA 0.02 0.04 0.37 -0.75 4.29 3.97 3k6tA1 GLU 171 HB2 0.07 0.04 0.10 -0.04 2.09 2.25 3k6tA1 GLU 171 HB3 0.05 0.08 0.14 -0.04 1.99 2.22 3k6tA1 GLU 171 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 3k6tA1 GLU 171 HG3 0.02 -0.02 -0.22 -0.04 2.34 2.07 3k6tA1 ARG 172 H 0.04 0.41 -0.15 -0.55 8.46 8.20 3k6tA1 ARG 172 HA 0.01 0.03 0.50 -0.75 4.34 4.13 3k6tA1 ARG 172 HB2 0.02 0.03 0.15 -0.04 1.90 2.07 3k6tA1 ARG 172 HB3 0.03 0.07 0.20 -0.04 1.80 2.06 3k6tA1 ARG 172 HG2 0.02 -0.00 -0.20 -0.04 1.67 1.44 3k6tA1 ARG 172 HG3 0.01 -0.03 0.04 -0.04 1.67 1.66 3k6tA1 ARG 172 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 3k6tA1 ARG 172 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 3k6tA1 LEU 173 H 0.02 0.62 -0.04 -0.55 8.37 8.43 3k6tA1 LEU 173 HA 0.02 0.02 0.44 -0.75 4.35 4.07 3k6tA1 LEU 173 HB2 0.02 0.08 0.17 -0.04 1.64 1.87 3k6tA1 LEU 173 HB3 0.02 -0.04 0.04 -0.04 1.64 1.63 3k6tA1 LEU 173 HG 0.03 0.19 0.10 -0.04 1.64 1.92 3k6tA1 LEU 173 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 3k6tA1 LEU 173 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 3k6tA1 LEU 174 H 0.01 0.58 -0.21 -0.55 8.37 8.20 3k6tA1 LEU 174 HA -0.02 0.00 0.44 -0.75 4.35 4.02 3k6tA1 LEU 174 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 3k6tA1 LEU 174 HB3 -0.01 0.12 0.16 -0.04 1.64 1.87 3k6tA1 LEU 174 HG -0.05 -0.01 -0.22 -0.04 1.64 1.32 3k6tA1 LEU 174 HD13 -0.08 -0.01 0.05 -0.04 0.93 0.85 3k6tA1 LEU 174 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 3k6tA1 ASP 175 H -0.01 0.66 -0.01 -0.55 8.40 8.50 3k6tA1 ASP 175 HA -0.02 -0.01 0.54 -0.75 4.63 4.38 3k6tA1 ASP 175 HB2 -0.00 0.10 0.20 -0.04 2.71 2.97 3k6tA1 ASP 175 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.62 3k6tA1 ASP 176 H 0.00 0.66 -0.14 -0.55 8.40 8.37 3k6tA1 ASP 176 HA 0.00 0.00 0.45 -0.75 4.63 4.33 3k6tA1 ASP 176 HB2 0.01 0.18 0.19 -0.04 2.71 3.04 3k6tA1 ASP 176 HB3 0.01 -0.05 0.00 -0.04 2.70 2.62 3k6tA1 GLU 177 H -0.00 0.48 -0.20 -0.55 8.60 8.32 3k6tA1 GLU 177 HA 0.03 0.02 0.44 -0.75 4.29 4.02 3k6tA1 GLU 177 HB2 0.02 0.05 0.12 -0.04 2.09 2.25 3k6tA1 GLU 177 HB3 -0.03 0.10 0.17 -0.04 1.99 2.19 3k6tA1 GLU 177 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.30 3k6tA1 GLU 177 HG3 -0.04 -0.04 -0.15 -0.04 2.34 2.06 3k6tA1 ILE 178 H -0.04 0.59 -0.07 -0.55 8.25 8.17 3k6tA1 ILE 178 HA -0.09 -0.02 0.48 -0.75 4.18 3.80 3k6tA1 ILE 178 HB -0.04 0.12 0.20 -0.04 1.89 2.12 3k6tA1 ILE 178 HG12 -0.12 -0.08 0.01 -0.04 1.49 1.25 3k6tA1 ILE 178 HG13 -0.09 0.18 0.07 -0.04 1.21 1.33 3k6tA1 ILE 178 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 3k6tA1 ILE 178 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 3k6tA1 GLY 179 H -0.02 0.61 -0.15 -0.55 8.43 8.33 3k6tA1 GLY 179 HA2 -0.01 -0.02 0.42 -0.51 4.01 3.89 3k6tA1 GLY 179 HA3 -0.01 0.10 0.32 -0.51 4.01 3.92 3k6tA1 ARG 180 H 0.01 0.55 -0.10 -0.55 8.46 8.37 3k6tA1 ARG 180 HA 0.03 0.02 0.42 -0.75 4.34 4.06 3k6tA1 ARG 180 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 3k6tA1 ARG 180 HB3 0.05 0.07 0.15 -0.04 1.80 2.03 3k6tA1 ARG 180 HG2 0.06 -0.04 -0.18 -0.04 1.67 1.47 3k6tA1 ARG 180 HG3 0.04 -0.02 0.04 -0.04 1.67 1.70 3k6tA1 ARG 180 HD2 0.05 0.01 -0.03 -0.04 3.22 3.22 3k6tA1 ARG 180 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 3k6tA1 VAL 181 H 0.03 0.59 -0.15 -0.55 8.24 8.15 3k6tA1 VAL 181 HA 0.09 0.02 0.52 -0.75 4.13 4.00 3k6tA1 VAL 181 HB -0.02 0.12 0.16 -0.04 2.12 2.34 3k6tA1 VAL 181 HG13 0.06 -0.06 -0.10 -0.04 0.97 0.83 3k6tA1 VAL 181 HG23 0.10 0.06 0.01 -0.04 0.95 1.07 3k6tA1 ARG 182 H 0.02 0.66 -0.04 -0.55 8.46 8.55 3k6tA1 ARG 182 HA 0.05 -0.02 0.49 -0.75 4.34 4.11 3k6tA1 ARG 182 HB2 0.01 0.13 0.17 -0.04 1.90 2.17 3k6tA1 ARG 182 HB3 0.02 -0.05 0.01 -0.04 1.80 1.75 3k6tA1 ARG 182 HG2 0.01 -0.08 0.04 -0.04 1.67 1.59 3k6tA1 ARG 182 HG3 -0.01 0.23 0.07 -0.04 1.67 1.93 3k6tA1 ARG 182 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 3k6tA1 ARG 182 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3k6tA1 VAL 183 H 0.04 0.58 -0.15 -0.55 8.24 8.17 3k6tA1 VAL 183 HA 0.08 0.01 0.43 -0.75 4.13 3.90 3k6tA1 VAL 183 HB 0.04 0.11 0.18 -0.04 2.12 2.41 3k6tA1 VAL 183 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 3k6tA1 VAL 183 HG23 -0.00 0.03 0.05 -0.04 0.95 0.98 3k6tA1 ALA 184 H 0.08 0.58 -0.12 -0.55 8.40 8.39 3k6tA1 ALA 184 HA 0.08 0.03 0.42 -0.75 4.34 4.12 3k6tA1 ALA 184 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 3k6tA1 LEU 185 H 0.09 0.60 -0.17 -0.55 8.37 8.35 3k6tA1 LEU 185 HA 0.05 0.02 0.44 -0.75 4.35 4.11 3k6tA1 LEU 185 HB2 0.10 0.12 0.17 -0.04 1.64 1.99 3k6tA1 LEU 185 HB3 0.07 -0.07 -0.01 -0.04 1.64 1.59 3k6tA1 LEU 185 HG 0.07 0.21 -0.02 -0.04 1.64 1.85 3k6tA1 LEU 185 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.75 3k6tA1 LEU 185 HD23 0.05 -0.05 -0.19 -0.04 0.89 0.66 3k6tA1 PHE 186 H 0.25 0.60 -0.12 -0.55 8.34 8.52 3k6tA1 PHE 186 HA 0.14 -0.02 0.42 -0.75 4.62 4.40 3k6tA1 PHE 186 HB2 0.08 -0.01 0.12 -0.04 3.15 3.30 3k6tA1 PHE 186 HB3 0.07 0.13 0.17 -0.04 3.06 3.39 3k6tA1 PHE 186 HD2 0.13 0.03 -0.12 -0.04 7.28 7.27 3k6tA1 PHE 186 HE2 -0.07 -0.01 -0.07 -0.04 7.38 7.19 3k6tA1 PHE 186 HZ -0.32 -0.02 -0.04 -0.04 7.32 6.90 3k6tA1 GLN 187 H 0.21 0.60 -0.16 -0.55 8.47 8.57 3k6tA1 GLN 187 HA 0.11 0.11 0.31 -0.75 4.36 4.14 3k6tA1 GLN 187 HB2 0.16 0.03 0.07 -0.04 2.15 2.38 3k6tA1 GLN 187 HB3 0.09 0.04 0.06 -0.04 2.02 2.16 3k6tA1 GLN 187 HG2 0.06 -0.06 -0.04 -0.04 2.40 2.33 3k6tA1 GLN 187 HG3 0.06 -0.00 -0.02 -0.04 2.39 2.39 3k6tA1 GLN 187 HE21 0.09 0.57 0.14 -0.04 6.97 7.74 3k6tA1 GLN 187 HE22 0.07 -0.04 0.02 -0.04 7.69 7.70 3k6tA1 THR 188 H 0.02 0.46 -0.24 -0.55 8.28 7.97 3k6tA1 THR 188 HA -0.03 0.03 0.54 -0.75 4.39 4.18 3k6tA1 THR 188 HB -0.02 0.08 0.15 -0.04 4.32 4.49 3k6tA1 THR 188 HG23 -0.04 -0.03 -0.02 -0.04 1.22 1.09 3k6tA1 GLU 189 H -0.14 0.40 -0.21 -0.55 8.60 8.10 3k6tA1 GLU 189 HA -0.33 -0.00 0.55 -0.75 4.29 3.75 3k6tA1 GLU 189 HB2 -0.24 0.03 0.14 -0.04 2.09 1.98 3k6tA1 GLU 189 HB3 -0.60 0.10 0.14 -0.04 1.99 1.58 3k6tA1 GLU 189 HG2 -0.41 -0.06 0.01 -0.04 2.34 1.84 3k6tA1 GLU 189 HG3 -1.22 -0.01 -0.03 -0.04 2.34 1.04 3k6tA1 PHE 190 H -0.23 0.57 -0.15 -0.55 8.34 7.98 3k6tA1 PHE 190 HA -0.14 0.15 0.90 -0.75 4.62 4.77 3k6tA1 PHE 190 HB2 -0.54 0.04 0.18 -0.04 3.15 2.78 3k6tA1 PHE 190 HB3 -0.18 -0.11 0.10 -0.04 3.06 2.82 3k6tA1 PHE 190 HD2 -0.85 0.07 0.02 -0.04 7.28 6.48 3k6tA1 PHE 190 HE2 -0.15 -0.03 -0.02 -0.04 7.38 7.14 3k6tA1 PHE 190 HZ -0.05 -0.04 -0.03 -0.04 7.32 7.17 3k6tA1 PRO 191 HA 0.02 0.26 0.38 -0.51 4.44 4.59 3k6tA1 PRO 191 HB2 0.00 -0.06 -0.02 -0.04 2.28 2.16 3k6tA1 PRO 191 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.09 3k6tA1 PRO 191 HG2 -0.04 -0.05 0.05 -0.04 2.03 1.94 3k6tA1 PRO 191 HG3 -0.05 0.21 0.02 -0.04 2.03 2.16 3k6tA1 PRO 191 HD2 -0.03 -0.02 0.12 -0.04 3.68 3.72 3k6tA1 PRO 191 HD3 -0.13 0.40 -0.50 -0.04 3.65 3.37 3k6tA1 ARG 192 H 0.06 0.04 -0.44 -0.55 8.46 7.57 3k6tA1 ARG 192 HA 0.03 0.21 0.78 -0.75 4.34 4.61 3k6tA1 ARG 192 HB2 0.05 -0.02 0.01 -0.04 1.90 1.89 3k6tA1 ARG 192 HB3 0.03 -0.03 0.11 -0.04 1.80 1.87 3k6tA1 ARG 192 HG2 0.02 0.04 -0.04 -0.04 1.67 1.65 3k6tA1 ARG 192 HG3 0.02 -0.02 -0.10 -0.04 1.67 1.53 3k6tA1 ARG 192 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 3k6tA1 ARG 192 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3k6tA1 VAL 193 H 0.09 0.44 -0.13 -0.55 8.24 8.09 3k6tA1 VAL 193 HA 0.06 0.08 0.61 -0.75 4.13 4.13 3k6tA1 VAL 193 HB 0.08 -0.06 0.02 -0.04 2.12 2.11 3k6tA1 VAL 193 HG13 0.28 0.15 -0.04 -0.04 0.97 1.31 3k6tA1 VAL 193 HG23 0.13 -0.00 -0.07 -0.04 0.95 0.97 3k6tA1 GLU 194 H 0.05 0.13 0.14 -0.55 8.60 8.38 3k6tA1 GLU 194 HA 0.06 0.19 0.89 -0.75 4.29 4.68 3k6tA1 GLU 194 HB2 0.03 -0.01 0.02 -0.04 2.09 2.09 3k6tA1 GLU 194 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 3k6tA1 GLU 194 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 3k6tA1 GLU 194 HG3 0.02 0.00 0.03 -0.04 2.34 2.35 3k6tA1 LEU 195 H 0.05 0.25 0.03 -0.55 8.37 8.16 3k6tA1 LEU 195 HA -0.00 0.25 0.75 -0.75 4.35 4.60 3k6tA1 LEU 195 HB2 0.05 0.03 0.04 -0.04 1.64 1.72 3k6tA1 LEU 195 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 3k6tA1 LEU 195 HG 0.15 0.04 -0.29 -0.04 1.64 1.50 3k6tA1 LEU 195 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 3k6tA1 LEU 195 HD23 -0.16 0.03 -0.09 -0.04 0.89 0.63